Constant Advance Replicas: chain-of-states path representation with holonomic constraints

Song^‡ et al, JCTC, 20, 9857-9870 (2024);
Song^‡ et al, JCC, 44, 2042-2057 (2023).

Multiscale Path Sampling: enzymatic mechanisms with QM/MM paths and explainable ML/DL

Song^‡, Tao*, Electron. Struct., 4, 034001 (2022);
Song^‡ et al, ACS Phys. Chem. Au, 2, 316-330 (2022);
Song^‡ et al, Org. Biomol. Chem., 19, 9182-9189 (2021);
Song^‡ et al, Commun. Chem., 3, 134 (2020).

AFEX: conditioned protein structure prediction

Xie^‡, Song^‡*, Huang*, PRX Life, 2, 043001 (2024).

Applications:
Wang et al, CRPS 2026;
Li et al, iScience 2026.

DL-guided self-assembling functional peptides discovery

Liu^‡, Song^‡ et al, Nat. Mater., 24, 1295-1306 (2025).

Applications:
Liu et al, JACS 2026.